Model building, refinement and validation

An introduction to the proceedings of the CCP4 Study Weekend held at the University of Warwick on the 6–7 January 2011

Binding of an antibody mimetic of the human low density lipoprotein receptor to apolipoprotein E is governed through electrostatic forces. Studies using site-directed mutagenesis and molecular modeling.

Monoclonal antibody 2E8 is specific for an epitope that coincides with the binding site of the low density lipoprotein receptor (LDLR) on human apoE. Its reactivity with apoE variants resembles that of the LDLR: it binds well with apoE3 and poorly with apoE2. The heavy chain complementarity-determining region (CDRH) 2 of 2E8 shows homology to the ligand-binding domain of the LDLR. To define better the structural basis of the 2E8/apoE interaction and particularly the role of electrostatic interactions, we generated and characterized a panel of 2E8 variants. Replacement of acidic residues in the 2E8 CDRHs showed that Asp52, Glu53, and Asp56 are essential for high-affinity binding. Although Asp31 (CDRH1), Glu58 (CDRH2), and Asp97 (CDRH3) did not appear to be critical, the Asp97 → Ala variant acquired reactivity with apoE2. A Thr57 → Glu substitution increased affinity for both apoE3 and apoE2. The affinities of wild-type 2E8 and variants for apoE varied inversely with ionic strength, suggesting that electrostatic forces contribute to both antigen binding and isoform specificity. We propose a model of the 2E8·apoE immune complex that is based on the 2E8 and apoE crystal structures and that is consistent with the apoE-binding properties of wild-type 2E8 and its variants. Given the similarity between the LDLR and 2E8 in terms of specificity, the LDLR/ligand interaction may also have an important electrostatic component

Detection and analysis of unusual features in the structural model and structure-factor data of a birch pollen allergen

The structure factors deposited with PDB entry 3k78 show properties inconsistent with experimentally observed diffraction data, and without uncertainty represent calculated structure factors. The refinement of the 3k78 model against these structure factors leads to an isomorphous structure different from the deposited model with an implausibly small R value (0.019)

The Chemical Evolution of the La0.6Sr0.4CoO3−δ Surface Under SOFC Operating Conditions and Its Implications for Electrochemical Oxygen Exchange Activity

© The Author(s) 2018Owing to its extraordinary high activity for catalysing the oxygen exchange reaction, strontium doped LaCoO3 (LSC) is one of the most promising materials for solid oxide fuel cell (SOFC) cathodes. However, under SOFC operating conditions this material suffers from performance degradation. This loss of electrochemical activity has been extensively studied in the past and an accumulation of strontium at the LSC surface has been shown to be responsible for most of the degradation effects. The present study sheds further light onto LSC surface changes also occurring under SOFC operating conditions. In-situ near ambient pressure X-ray photoelectron spectroscopy measurements were conducted at temperatures between 400 and 790 °C. Simultaneously, electrochemical impedance measurements were performed to characterise the catalytic activity of the LSC electrode surface for O2 reduction. This combination allowed a correlation of the loss in electro-catalytic activity with the appearance of an additional La-containing Sr-oxide species at the LSC surface. This additional Sr-oxide species preferentially covers electrochemically active Co sites at the surface, and thus very effectively decreases the oxygen exchange performance of LSC. Formation of precipitates, in contrast, was found to play a less important role for the electrochemical degradation of LSC.Fonds zur Förderung der wissenschaftlichen Forschung (FWF)212921411

Highly-Efficient Fully-Anonymous Dynamic Group Signatures

Group signatures are a central tool in privacy-enhancing cryptography, which allow members of a group to anonymously produce signatures on behalf of the group. Consequently, they are an attractive means to implement privacy-friendly authentication mechanisms. Ideally, group signatures are dynamic and thus allow to dynamically and concurrently enroll new members to a group. For such schemes, Bellare et al. (CT-RSA\u2705) proposed the currently strongest security model (BSZ model). This model, in particular, ensures desirable anonymity guarantees. Given the prevalence of the resource asymmetry in current computing scenarios, i.e., a multitude of (highly) resource-constrained devices are communicating with powerful (cloud-powered) services, it is of utmost importance to have group signatures that are highly-efficient and can be deployed in such scenarios. Satisfying these requirements in particular means that the signing (client) operations are lightweight. We propose a novel, generic approach to construct dynamic group signature schemes, being provably secure in the BSZ model and particularly suitable for resource-constrained devices. Our results are interesting for various reasons: We can prove our construction secure without requiring random oracles. Moreover, when opting for an instantiation in the random oracle model (ROM) the so obtained scheme is extremely efficient and outperforms the fastest constructions providing anonymity in the BSZ model - which also rely on the ROM - known to date. Regarding constructions providing a weaker anonymity notion than BSZ, we surprisingly outperform the popular short BBS group signature scheme (CRYPTO\u2704; also proven secure in the ROM) and thereby even obtain shorter signatures. We provide a rigorous comparison with existing schemes that highlights the benefits of our scheme. On a more theoretical side, we provide the first construction following the without encryption paradigm introduced by Bichsel et al. (SCN\u2710) in the strong BSZ model